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PUBCHEM-ZINC02003253

 MMsINC code: MMs02844811
Type: Neutral
Formula: C10H14O
SMILES:   OCCc1ccc(cc1)CC
InChI:   InChI=1/C10H14O/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6,11H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.20651  SlogP: 1.78374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711799  Sterimol/B1: 2.38946  Sterimol/B2: 3.33137  Sterimol/B3: 3.61629
  Sterimol/B4: 3.61972  Sterimol/L: 13.1611 
 
 Surface and Volume Properties
  Accessible surface: 378.256  Positive charged surface: 254.481  Negative charged surface: 123.774  Volume: 167.75
  Hydrophobic surface: 300.56  Hydrophilic surface: 77.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.